[CP2K-user] [CP2K:19025] Why SCF not converged for a simple cluster calculation
Jibiao Li
science.sweden at gmail.com
Thu Jun 29 03:05:51 UTC 2023
Hi all
I thought SCF convergence is not a problem for CP2K, but here I am
reporting that SCF is not converged for a small cluster. Any techniques for
improving convergence? The input file is shown below.
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.50E+00 2.2 0.93581813 -502.0962996268
-5.02E+02
2 P_Mix/Diag. 0.50E+00 3.1 0.83898911 -502.0733367721
2.30E-02
3 P_Mix/Diag. 0.50E+00 3.1 1.93703181 -502.0230105941
5.03E-02
4 P_Mix/Diag. 0.50E+00 3.0 45.59019871 -492.2330697795
9.79E+00
5 P_Mix/Diag. 0.50E+00 3.0 48.91814338 -374.9656520006
1.17E+02
6 P_Mix/Diag. 0.50E+00 3.0 69.47101611 -406.4005168768
-3.14E+01
7 P_Mix/Diag. 0.50E+00 3.0 36.74600043 -380.0676918328
2.63E+01
8 P_Mix/Diag. 0.50E+00 3.0 48.94748515 -392.5087801749
-1.24E+01
9 P_Mix/Diag. 0.50E+00 3.0 30.46242012 -372.6469947785
1.99E+01
10 P_Mix/Diag. 0.50E+00 3.0 46.07075397 -391.2679558033
-1.86E+01
11 P_Mix/Diag. 0.50E+00 3.0 32.83490910 -371.2505905681
2.00E+01
12 P_Mix/Diag. 0.50E+00 3.0 41.25239234 -390.6010089751
-1.94E+01
13 P_Mix/Diag. 0.50E+00 3.0 33.25970033 -369.6625727016
2.09E+01
14 P_Mix/Diag. 0.50E+00 3.0 38.73002408 -391.3077339532
-2.16E+01
15 P_Mix/Diag. 0.50E+00 3.0 30.36905016 -372.6488128890
1.87E+01
16 P_Mix/Diag. 0.50E+00 3.0 38.46900678 -390.6668956617
-1.80E+01
17 P_Mix/Diag. 0.50E+00 3.0 33.06131483 -369.9592265337
2.07E+01
18 P_Mix/Diag. 0.50E+00 3.0 36.16893740 -391.3320984391
-2.14E+01
19 P_Mix/Diag. 0.50E+00 3.0 29.28636379 -372.9767537575
1.84E+01
20 P_Mix/Diag. 0.50E+00 3.0 36.94075332 -390.7804045625
-1.78E+01
... ...
301 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227
2.02E+01
302 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977
-2.06E+01
303 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334
1.83E+01
304 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187
-1.79E+01
305 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227
2.02E+01
306 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977
-2.06E+01
307 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334
1.83E+01
308 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187
-1.79E+01
309 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227
2.02E+01
310 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977
-2.06E+01
311 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334
1.83E+01
312 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187
-1.79E+01
313 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227
2.02E+01
314 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977
-2.06E+01
315 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334
1.83E+01
316 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187
-1.79E+01
317 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227
2.02E+01
318 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977
-2.06E+01
319 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334
1.83E+01
... ...
570 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977
-2.06E+01
571 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334
1.83E+01
572 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187
-1.79E+01
573 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227
2.02E+01
574 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977
-2.06E+01
575 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334
1.83E+01
576 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187
-1.79E+01
577 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227
2.02E+01
578 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977
-2.06E+01
579 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334
1.83E+01
Leaving inner SCF loop after reaching 579 steps.
Electronic density on regular grids: -120.0000000014
-0.0000000014
Core density on regular grids: 119.9999999863
-0.0000000137
Total charge density on r-space grids: -0.0000000150
Total charge density g-space grids: -0.0000000150
Overlap energy of the core charge distribution:
0.00000247153213
Self energy of the core charge distribution:
-698.88894716876894
Core Hamiltonian energy:
225.22316640293985
Hartree energy:
166.18671529434204
Exchange-correlation energy:
-65.53264003349261
Total energy:
-373.01170303344747
*** WARNING in qs_scf.F:601 :: SCF run NOT converged ***
&GLOBAL
PROJECT Cluster
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&SUBSYS
&CELL
ABC 20 20 20
PERIODIC NONE
&END CELL
&COORD
O 1.2612663660 2.1845774270 11.3694929670
C 1.2612663660 2.1845774270 10.2171954095
Cu -0.0121442003 -0.0181624245 8.2581987614
Cu 2.5346769303 -0.0181624245 8.2581987614
Cu 5.0450654620 0.0000000000 8.2787244011
Cu 1.2612663660 2.1845774270 8.3671243521
Cu 3.8056003181 2.1831414533 8.2581987614
Cu 2.5321897518 4.3887532522 8.2581987614
Cu 2.5097112051 2.9053673915 6.2120527736
Cu 3.7812762676 0.7296490323 6.1914257666
Cu 1.2612663660 0.7429974989 6.2120527736
Cu 2.5225327310 1.4563849510 4.1192787010
&END COORD
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q4
&END KIND
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&QS
METHOD GPW
EPS_DEFAULT 1.0E-10
&END QS
&MGRID
CUTOFF 320
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER ANALYTIC
&END POISSON
&SCF
MAX_SCF 579
&DIAGONALIZATION .TRUE.
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING .TRUE.
ALPHA 0.5
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
&END FORCE_EVAL
Regards
Jibiao Li
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